International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 2

15 January 2013

Volume 113, Issue 2

Pages i–iv, 83–170

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Tutorial Reviews
    5. Full Papers
    1. You have free access to this content
      Cover Image, Volume 113, Issue 2 (pages i–ii)

      Article first published online: 4 DEC 2012 | DOI: 10.1002/qua.24371

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      As density functional theory (DFT) has expanded in the academic and industrial research communities, ready-to-use, commercial, and free software has made the task of carrying out calculations much easier. Unfortunately, this has caused this important standard tool in quantum chemistry and solid-state physics to be treated as a mysterious black box by many users. In the Tutorial Review on page 96, targeted at senior undergraduates, first-year graduate students, and scientists new to the field, Keiron Burke and Lucas Wagner focus on the basic machinery operating at the heart of this powerful quantum mechanical modeling method. The cover image highlights the electronic density, rather than the wavefunction, as the key variable in DFT.

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      Inside Cover, Volume 113, Issue 2 (pages iii–iv)

      Article first published online: 4 DEC 2012 | DOI: 10.1002/qua.24372

      Thumbnail image of graphical abstract

      Matrix-assisted laser desorption/ionization by infrared laser (IR-MALDI) is one of the most promising techniques for selective soft ionization of biomolecules, as peptides and proteins have very characteristic absorption peaks in infrared light. The dependence of the IR absorption spectra on the state of the matrix molecules, such as crystal solid structure and gas phase, is studied by Masanori Tachikawa and coworkers on page 125 using density functional theory and second-order Møller-Plesset perturbation theory. This leads the way to possible improvements of the sensitivity of IR-MALDI, currently the main limit to its wider application.

  2. Perspectives

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Tutorial Reviews
    5. Full Papers
    1. You have free access to this content
      Rung 3.5 density functionals: Another step on Jacob's ladder (pages 83–88)

      Benjamin G. Janesko

      Article first published online: 26 JUN 2012 | DOI: 10.1002/qua.24256

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      Rung 3.5 density functionals provide a new class of approximations in density functional theory, intermediate in complexity between simple (semi)local functionals and fourth-rung hybrids.

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      Scanning tunneling microscopy and density functional theory combined studies of rutile TiO2(1 1 0) surface chemistry: Watch surface processes at the atomic scale (pages 89–95)

      Wenhua Zhang, Zhenyu Li, Bing Wang and Jinlong Yang

      Article first published online: 16 JUL 2012 | DOI: 10.1002/qua.24281

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      The integration between theory, simulations and experiment is very important to achieve a complete understanding of the underlying physics and chemistry of all important catalytic processes. This perspective provides a brief review on the most recent progress in joint scanning tunneling microscopy and density functional theory investigations of the reduced rutile TiO2(1 1 0) surface and the adsorption and reaction of small molecular and atomic species, such as oxygen, carbon monoxide, carbon dioxide, methanol, and ethanol, on it.

  3. Tutorial Reviews

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Tutorial Reviews
    5. Full Papers
    1. You have free access to this content
      DFT in a nutshell (pages 96–101)

      Kieron Burke and Lucas O. Wagner

      Article first published online: 12 JUL 2012 | DOI: 10.1002/qua.24259

      Thumbnail image of graphical abstract

      Density functional theory (DFT) is a standard tool in quantum chemistry and solid-state physics, but is a mysterious black box to many users. This introduction reveals the basic machinery operating at the heart of DFT and offers simple conceptual and computational problems to further one's understanding of the material.

      Corrected by:

      Erratum: Erratum: DFT in a nutshell

      Vol. 113, Issue 10, 1601, Article first published online: 26 FEB 2013

  4. Full Papers

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Tutorial Reviews
    5. Full Papers
    1. Bond formation in diatomic transition metal hydrides: Insights from the analysis of domain-averaged fermi holes (pages 102–111)

      David L. Cooper and Robert Ponec

      Article first published online: 24 MAY 2012 | DOI: 10.1002/qua.24172

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      The analysis of domain-averaged Fermi holes (DAFHs) provides detailed insights into the electron reorganization that accompanies the splitting of the bonding electron pairs in simple diatomic transition metal hydrides (MH, where M = Sc–Cr). The dissociation process is followed by monitoring the geometry dependence of the dominant DAFH functions, as well as their populations and overlaps.

    2. Exploring new species on the [H, S, Se, Cl] potential energy surface (pages 112–118)

      Willian Hermoso, Naziah B. Jaufeerally, Ponnadurai Ramasami and Fernando R. Ornellas

      Article first published online: 5 JUN 2012 | DOI: 10.1002/qua.24191

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      Compounds containing disulfide and diselenide bonds play an essential role in applied inorganic chemistry and biochemical systems as well as in the chemistry of the atmosphere. The seleno-sulfide bridge is known to be a major factor in the activity of certain proteins. The 1[H, S, Se, Cl] potential energy surface of model systems with a seleno-sulfide bridge is explored here with emphasis on the isomerization and dissociation processes.

    3. Crystal structures and thermodynamic investigations of NaSc(BH4)4 from first-principles calculations (pages 119–124)

      Ki Chul Kim

      Article first published online: 5 JUN 2012 | DOI: 10.1002/qua.24210

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      NaSc(BH4)4 is a very interesting metal hydride material for hydrogen storage applications due to the theoretically high uptake of H2. The material can thermodynamically release H2 at 118 K and 100 bar. Four reaction mixtures for destabilizing NaSc(BH4)4 have been theoretically predicted in this study.

    4. Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules (pages 125–129)

      Makoto Hatakeyama, Takako Mashiko, Hisanao Hazama, Kunio Awazu and Masanori Tachikawa

      Article first published online: 24 JUL 2012 | DOI: 10.1002/qua.24296

      Thumbnail image of graphical abstract

      Matrix-assisted laser desorption/ionization by infrared laser (IR-MALDI) is a very promising techniques for selective soft ionization of biomolecules. Density functional theory and second-order Møller-Plesset perturbation theory can help clarifying the dependence of the IR absorption spectra on the state of the matrix molecules, such as crystal solid structure and gas phase.

    5. Time dependent wave packet treatment of 2ΠgN2 and 3ΣNO shape resonances using two-dimensional surfaces for electron-N2 and NO interactions (pages 130–138)

      Bhavesh K. Shandilya, Manabendra Sarma, Satrajit Adhikari and Manoj K. Mishra

      Article first published online: 24 JUL 2012 | DOI: 10.1002/qua.24299

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      A two- dimensional time dependent wave packet approach in conjunction with the Fourier grid Hamiltonian method is used to obtain mechanistic insight for prototypical electron-N2 and electron-NO scattering problems. The results so-obtained provide detailed insight into the nuclear dynamics induced by electron-molecule collisions.

    6. Current-density functional study of the HeH+ molecular ion under a strong ultrashort magnetic field (pages 139–147)

      Vikas

      Article first published online: 3 AUG 2012 | DOI: 10.1002/qua.24305

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      The HeH+ molecular ion is predicted to exist in pulsars where it is exposed to extremely strong magnetic fields, often at very high frequencies. Here, the electronic charge-density distribution of this molecular ion under a strong ultrashort time-dependent magnetic field is studied through a quantum fluid dynamics and current-density functional theory based approach. This approach captures features not accessible through simple time-dependent density functional theory.

    7. Investigation on the dissolution of Mn ions from LiMn2O4 cathode in the application of lithium ion batteries: First principle molecular orbital method (pages 148–154)

      Yongseon Kim, Jaehyuk Lim and Shinhoo Kang

      Article first published online: 4 SEP 2012 | DOI: 10.1002/qua.24314

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      The dissolution phenomenon of Mn ions in LiMn2O4 cathode material for lithium ion batteries is investigated by a first principle calculation using the discrete variational X? molecular orbital method. Increasing the covalent character of Mn-O bond is found to be the key factor to minimize the dissolution of Mn ions, along with inducing Mn ions at high oxidation state with proper selection of doping elements.

    8. Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo (pages 155–160)

      Luigi Delle Site, Luca M. Ghiringhelli and David M. Ceperley

      Article first published online: 30 AUG 2012 | DOI: 10.1002/qua.24321

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      Levy and Lieb have provided a general minimization principle which leads to the rigorous definition of the universal functional of density functional theory. This manuscript presents a theoretical protocol that rigorously merges the Levy–Lieb principle with the framework of the ground-state path-integral quantum Monte Carlo. The work shows the formal structure, the general path to numerical implementations, and suggests the possible advantages of the idea in the perspective of future applications.

    9. Nonsingular constraints in time-dependent variational principle for parametrized wave functions (pages 161–170)

      Katsuhisa Ohta

      Article first published online: 20 SEP 2012 | DOI: 10.1002/qua.24325

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      The principle of least action in quantum mechanics has satisfying theoretical similarity to classical mechanics. The imposition of constraints is an important ingredient of the variational method in quantum dynamics. In this work, the symplectic singularity in the time-dependent variational principle-equation of motion is shown to be a local breakdown of the second-class condition in an extended canonical phase-space with constraints.

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